MMsINC Database Search


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MMsINC code: MMs03455657

Type: Neutral
Formula: C₁₀H₁₂ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)N1CCOCC1

InChI:

InChI=1/C10H12ClN3O2/c11-8-1-2-9(12-7-8)13-10(15)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.253 kcal/mol

Physical Properties
Molecular Weight: 241.678 g/mol	logS: -1.40109	SlogP: 1.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0403961	Sterimol/B1: 2.54237	Sterimol/B2: 2.7685	Sterimol/B3: 3.36678
Sterimol/B4: 4.92905	Sterimol/L: 14.4017

Surface and Volume Properties
Accessible surface: 435.359	Positive charged surface: 292.485	Negative charged surface: 142.873	Volume: 208.5
Hydrophobic surface: 360.382	Hydrophilic surface: 74.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.